[(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

C17H20F3N3O5 — CID 11883404

IUPAC[(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCCNC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H20F3N3O5/c1-2-21-15(24)23-11-7-26-14-12(8-27-13(11)14)28-16(25)22-10-5-3-4-9(6-10)17(18,19)20/h3-6,11-14H,2,7-8H2,1H3,(H,22,25)(H2,21,23,24)/t11-,12+,13+,14+/m0/s1
InChIKeyZZOFUBIVESQHPU-REWJHTLYSA-N
MW403.36 g/mol
LogP2.11
Rot. Bonds4

About [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate

[(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 11883404) has the molecular formula C17H20F3N3O5 and a molecular weight of 403.36 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID11883404
Molecular FormulaC17H20F3N3O5
Molecular Weight403.36 g/mol
Exact Mass403.14
IUPAC Name[(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCCNC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H20F3N3O5/c1-2-21-15(24)23-11-7-26-14-12(8-27-13(11)14)28-16(25)22-10-5-3-4-9(6-10)17(18,19)20/h3-6,11-14H,2,7-8H2,1H3,(H,22,25)(H2,21,23,24)/t11-,12+,13+,14+/m0/s1
InChIKeyZZOFUBIVESQHPU-REWJHTLYSA-N
XLogP2.11
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate (CID 11883404) is [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is CCNC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is ZZOFUBIVESQHPU-REWJHTLYSA-N. The full InChI is InChI=1S/C17H20F3N3O5/c1-2-21-15(24)23-11-7-26-14-12(8-27-13(11)14)28-16(25)22-10-5-3-4-9(6-10)17(18,19)20/h3-6,11-14H,2,7-8H2,1H3,(H,22,25)(H2,21,23,24)/t11-,12+,13+,14+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate?
[(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 403.36 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 11883404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).